1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

C24H22F3N5O4 — CID 161363984

IUPAC1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1cccc2cnccc12)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N5O2.C2HF3O2/c28-16-8-11-26(13-16)14-19-20-6-1-2-10-27(20)21(24-19)22(29)25-18-5-3-4-15-12-23-9-7-17(15)18;3-2(4,5)1(6)7/h1-7,9-10,12,16,28H,8,11,13-14H2,(H,25,29);(H,6,7)
InChIKeyXXOCONVFCXNZKI-UHFFFAOYSA-N
MW501.47 g/mol
LogP0.58
Rot. Bonds4

About 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 161363984) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID161363984
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1cccc2cnccc12)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N5O2.C2HF3O2/c28-16-8-11-26(13-16)14-19-20-6-1-2-10-27(20)21(24-19)22(29)25-18-5-3-4-15-12-23-9-7-17(15)18;3-2(4,5)1(6)7/h1-7,9-10,12,16,28H,8,11,13-14H2,(H,25,29);(H,6,7)
InChIKeyXXOCONVFCXNZKI-UHFFFAOYSA-N
XLogP0.58
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 58023813
N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
CID 162064119
3-[(3-hydroxypyrrolidin-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 70943971
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-pyrimidin-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 58023653
3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87651342
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(5-methyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 58023246
N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 58023394
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 58023821
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
3-N-(2-fluorophenyl)-1-N-(pyridin-4-ylmethyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070735
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (CID 161363984) is 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is O=C(Nc1cccc2cnccc12)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is XXOCONVFCXNZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2.C2HF3O2/c28-16-8-11-26(13-16)14-19-20-6-1-2-10-27(20)21(24-19)22(29)25-18-5-3-4-15-12-23-9-7-17(15)18;3-2(4,5)1(6)7/h1-7,9-10,12,16,28H,8,11,13-14H2,(H,25,29);(H,6,7).
What are the key properties of 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 501.47 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 161363984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).